
 3-(3-methoxypropyl)-2-thioxo-2,3-dihydro[1]benzothieno[3,2-d]pyrimidin-4(1H)-one

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2859    2.2160    3.0548 C   0  0  0  0  0
    2.6905    2.3437    2.8835 O   0  0  0  0  0
    3.0659    2.2892    1.5082 C   0  0  0  0  0
    4.5792    2.4284    1.4313 C   0  0  0  0  0
    5.0783    2.3969   -0.0127 C   0  0  0  0  0
    6.5420    2.5338   -0.0728 N   0  0  0  0  0
    7.0153    3.8700   -0.0702 C   0  0  0  0  0
    6.2560    4.8389   -0.0685 O   0  0  0  0  0
    8.4488    3.9819   -0.0610 C   0  0  0  0  0
    9.2853    2.9052   -0.0444 C   0  0  0  0  0
   10.6709    3.2635   -0.0250 C   0  0  0  0  0
   11.8471    2.4729   -0.0007 C   0  0  0  0  0
   13.1080    3.0779    0.0145 C   0  0  0  0  0
   13.2228    4.4609    0.0062 C   0  0  0  0  0
   12.0841    5.2683   -0.0162 C   0  0  0  0  0
   10.8153    4.6572   -0.0317 C   0  0  0  0  0
    9.2818    5.4537   -0.0588 S   0  0  0  0  0
    8.7415    1.6397   -0.0420 N   0  0  0  0  0
    7.3856    1.4109   -0.0491 C   0  0  0  0  0
    6.9148   -0.2016   -0.0303 S   0  0  0  0  0
    1.0613    2.2988    4.1216 H   0  0  0  0  0
    0.9464    1.2381    2.7006 H   0  0  0  0  0
    0.7590    3.0144    2.5236 H   0  0  0  0  0
    2.5794    3.1060    0.9629 H   0  0  0  0  0
    2.7484    1.3318    1.0793 H   0  0  0  0  0
    5.0482    1.6303    2.0199 H   0  0  0  0  0
    4.8829    3.3623    1.9210 H   0  0  0  0  0
    4.6147    3.2124   -0.5811 H   0  0  0  0  0
    4.7602    1.4733   -0.5057 H   0  0  0  0  0
   11.7790    1.3884    0.0075 H   0  0  0  0  0
   14.0027    2.4597    0.0330 H   0  0  0  0  0
   14.2076    4.9228    0.0180 H   0  0  0  0  0
   12.1773    6.3508   -0.0212 H   0  0  0  0  0
    9.3586    0.8356   -0.0223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
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 18 34  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
3-(3-methoxypropyl)-2-thioxo-2,3-dihydro[1]benzothieno[3,2-d]pyrimidin-4(1H)-one

>  <PubChem CID>
5123174

>  <Formula>
C14H14N2O2S2

>  <Molecular Weight>
306.398000

>  <IUPAC Name>
3-(3-methoxypropyl)-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COCCCN1C(=O)C2=C(C3=CC=CC=C3S2)NC1=S

>  <Isomeric SMILES>
COCCCN1C(=O)C2=C(C3=CC=CC=C3S2)NC1=S

>  <InChI Std. ID>
InChI=1S/C14H14N2O2S2/c1-18-8-4-7-16-13(17)12-11(15-14(16)19)9-5-2-3-6-10(9)20-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)

>  <InChI Key>
AIPPMMQBZBMGHH-UHFFFAOYSA-N

